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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

From classical thermodynamics to phase-field method

Phase-field method is a density-based computational method at the mesoscale for modeling and predicting the temporal microstructure and property evolution during materials processes. The focus of this article is on connecting the most common phase-field equations to the very basic first and second laws of classical thermodynamics through rudimentary irreversible thermodynamics. It briefly discusses the relations of the continuum phase-field equations to their counter parts at the microscopic and atomic levels. It attempts to clarify the contributions of long-range elastic, electrostatic, and magnetic interactions to domain structure evolution during structural, ferroelectric, and ferromagnetic phase transformations by separating order parameter changes due to the presence of quasi-static fields and those arising from phase transformations. A few examples are presented to demonstrate the possibility of employing the phase-field method to provide guidance to designing materials for optimum properties or discovering novel mesoscale phenomena or new materials functionalities. Here, the article ends with a brief perspective on a number of potential future directions on the development and applications of phase-field method beyond its traditional applications to structural alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic heterogeneity and nanophase separation in rubber-toughened amine-cured highly cross-linked polymer networks

Solid state nuclear magnetic resonance (NMR) spectroscopy and small-to wide-angle X-ray scattering (SWAXS) methods were used to characterize the heterogeneous dynamics and polymer domain structure in rubber modified thermoset materials containing the diglycidyl ether of bisphenol A (DGEBA) epoxy resin and a mixture of Jeffamine reactive rubber and 4,4-diaminodicyclohexylmethane (PACM) amine curing agent. The polymer chain dynamics and morphologies as a function of the PACM/Jeffamine ratio were determined. Using dipolar-filtered NMR experiments, the resulting networks are shown to be composed of mobile and rigid regions that are separated on nanometer length scales, along with a dynamically immobilized interface region. Proton NMR spin diffusion experiments measured the dimensions of the mobile phase to range between 9 and 66 nm and varied with the relative PACM concentration. Solid state 13 C magic angle spinning NMR experiments show that the highly mobile phase is composed entirely of the dynamically flexible polyether chains of the Jeffamine rubber, the immobilized interface region is a mixture of DGEBA, PACM, and the Jeffamine rubber, with the PACM cross-linked to DGEBA predominantly residing in the rigid phase. The SWAXS results showed compositional nanophase separation spanning the 11–77 nm range. These measurements of the nanoscale compositional and dynamic heterogeneity provide molecular level insight into the very broad and controllable glass transition temperature distributions observed for these highly cross-linked polymer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The Papillomavirus E2 proteins

The papillomavirus E2 proteins are pivotal to the viral life cycle and have well characterized functions in transcriptional regulation, initiation of DNA replication and partitioning the viral genome. The E2 proteins also function in vegetative DNA replication, post-transcriptional processes and possibly packaging. This review describes structural and functional aspects of the E2 proteins and their binding sites on the viral genome. It is intended to be a reference guide to this viral protein. - Highlights: • Overview of E2 protein functions. • Structural domains of the papillomavirus E2 proteins. • Analysis of E2 binding sites in different genera of papillomaviruses. • Compilation of E2 associated proteins. • Comparison of key mutations in distinct E2 functions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Native Mass Spectrometry Analysis of Oligomerization States of Fluorescence Recovery Protein and Orange Carotenoid Protein: Two Proteins Involved in the Cyanobacterial Photoprotection Cycle [Native Mass Spectrometry Analysis of Oligomerization States of FRP and OCP: Two Proteins Involved in the Cyanobacterial Photoprotection Cycle]

Here, the orange carotenoid protein (OCP) and fluorescence recovery protein (FRP) are present in many cyanobacteria, and regulate an essential photoprotection cycle in an antagonistic manner as a function of light intensity. We characterized the oligomerization states of OCP and FRP by using native mass spectrometry, a technique that has the capability of studying native proteins under a wide range of protein concentrations and molecular masses. We found that dimeric FRP (dFRP) is the predominant state at protein concentrations ranging from 3 μM to 180 μM, and that higher order oligomers gradually form at protein concentrations above this range. The OCP, however, demonstrates significantly different oligomerization behavior. Monomeric OCP (mOCP) dominates at low protein concentrations, with an observable population of dimeric OCP (dOCP). The ratio of dOCP to mOCP, however, increases proportionally with the protein concentration. Higher order OCP oligomers form at protein concentrations beyond 10 μM. Additionally, native mass spectrometry coupled with ion mobility allowed us to measure protein collisional cross sections (CCS) and interrogate the unfolding of different FRP and OCP oligomers. We found that monomeric FRP exhibits a one-stage unfolding process, which could be correlated with its C-terminal bent crystal structure. The structural domain compositions of FRP and OCP are compared and discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Microscopic Manipulation of Ferroelectric Domains in SnSe Monolayers at Room Temperature

Two-dimensional (2D) van der Waals ferroelectrics provide an unprecedented architectural freedom for the creation of artificial multiferroics and nonvolatile electronic devices based on vertical and coplanar heterojunctions of 2D ferroic materials. Nevertheless, controlled microscopic manipulation of ferroelectric domains is still rare in monolayer-thick 2D ferroelectrics with in-plane polarization. Here we report the discovery of robust ferroelectricity with a critical temperature close to 400 K in SnSe monolayer plates grown on graphene and the demonstration of controlled room-temperature ferroelectric domain manipulation by applying appropriate bias voltage pulses to the tip of a scanning tunneling microscope (STM). This study shows that STM is a powerful tool for detecting and manipulating the microscopic domain structures in 2D ferroelectric monolayers, which are difficult for conventional approaches such as piezoresponse force microscopy, thus facilitating the hunt for other 2D ferroelectric monolayers with in-plane polarization with important technological applications.

2D ferroelectric↗
DOE OSTI2023

Visualizing the Effect of Oxidation on Magnetic Domain Behavior of Nanoscale Fe 3 GeTe 2 for Applications in Spintronics

Magnetic van der Waals (vdW) materials offer an opportunity to design heterostructures that will lead to exotic functionalities that arise from interfacial interaction. In addition to coupling to different vdW materials, the naturally oxidized surface layer of a vdW material also forms a heterostructure with its bulk film, giving rise to intriguing phenomena. Here, we directly observe the impact of oxidation on the magnetic domains, namely, magnetic stripe domain and skyrmions, in a nanoscale Fe 3 GeTe 2 flake using cryo Lorentz transmission electron microscopy. After the Fe 3 GeTe 2 is exposed to ambient conditions, partial oxidation leads to an increase in the density of skyrmions even under zero magnetic field. Complete oxidation leads to a loss of the magnetic domain structure. We observe a gradual change in Fe 3 GeTe 2 from single crystal to amorphous as the oxidation increases. The oxidized Fe 3 GeTe 2 primarily consists of iron oxide, which could be antiferromagnetic in nature. We hypothesize that the interfacial interaction between these surface antiferromagnetic oxides and the bulk ferromagnetic Fe 3 GeTe 2 , as well as the effect of interfacial roughness, leads to the increase in Néel skyrmion creation. Furthermore, this work opens a path to harness controlled oxidation as a build block to create dense skyrmion lattices without the need for an external magnetic field, leading to potential future applications in spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Room-Temperature Voltage Tunable Phonon Thermal Conductivity via Reconfigurable Interfaces in Ferroelectric Thin Films

Dynamic control of thermal transport in solid-state systems is a transformative capability with the promise to propel technologies including phononic logic, thermal management, and energy harvesting. A solid-state solution to rapidly manipulate phonons has escaped the scientific community. Here, we demonstrate active and reversible tuning of thermal conductivity by manipulating the nanoscale ferroelastic domain structure of a Pb(Zr 0.3 Ti 0.7 )O 3 film with applied electric fields. With subsecond response times, the room-temperature thermal conductivity was modulated by 11%.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Insight into spin transport in oxide heterostructures from interface-resolved magnetic mapping

At interfaces between complex oxides, electronic, orbital and magnetic reconstructions may produce states of matter absent from the materials involved, offering novel possibilities for electronic and spintronic devices. Here we show that magnetic reconstruction has a strong influence on the interfacial spin selectivity, a key parameter controlling spin transport in magnetic tunnel junctions. In epitaxial heterostructures combining layers of antiferromagnetic LaFeO 3 (LFO) and ferromagnetic La 0.7 Sr 0.3 MnO 3 (LSMO), we find that a net magnetic moment is induced in the first few unit planes of LFO near the interface with LSMO. Using X-ray photoemission electron microscopy, we show that the ferromagnetic domain structure of the manganite electrodes is imprinted into the antiferromagnetic tunnel barrier, endowing it with spin selectivity. Finally, we find that the spin arrangement resulting from coexisting ferromagnetic and antiferromagnetic interactions strongly influences the tunnel magnetoresistance of LSMO/LFO/LSMO junctions through competing spin-polarization and spin-filtering effects.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Kinetic control of tunable multi-state switching in ferroelectric thin films

Deterministic creation of multiple ferroelectric states with intermediate values of polarization remains challenging due to the inherent bi-stability of ferroelectric switching. In this work we show the ability to select any desired intermediate polarization value via control of the switching pathway in (111)-oriented PbZr 0.2 Ti 0.8 O 3 films. Such switching phenomena are driven by kinetic control of the volume fraction of two geometrically different domain structures which are generated by two distinct switching pathways: one direct, bipolar-like switching and another multi-step switching process with the formation of a thermodynamically-stable intermediate twinning structure. Such control of switching pathways is enabled by the competition between elastic and electrostatic energies which favors different types of ferroelastic switching that can occur. As a whole, our work reflects an alternative approach that transcends the inherent bi-stability of ferroelectrics to create non-volatile, deterministic, and repeatedly obtainable multi-state polarization without compromising other important properties, and holds promise for non-volatile multi-state functional applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Retrieving functional pathways of biomolecules from single-particle snapshots

Abstract A primary reason for the intense interest in structural biology is the fact that knowledge of structure can elucidate macromolecular functions in living organisms. Sustained effort has resulted in an impressive arsenal of tools for determining the static structures. But under physiological conditions, macromolecules undergo continuous conformational changes, a subset of which are functionally important. Techniques for capturing the continuous conformational changes underlying function are essential for further progress. Here, we present chemically-detailed conformational movies of biological function, extracted data-analytically from experimental single-particle cryo-electron microscopy (cryo-EM) snapshots of ryanodine receptor type 1 (RyR1), a calcium-activated calcium channel engaged in the binding of ligands. The functional motions differ substantially from those inferred from static structures in the nature of conformationally active structural domains, the sequence and extent of conformational motions, and the way allosteric signals are transduced within and between domains. Our approach highlights the importance of combining experiment, advanced data analysis, and molecular simulations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Non-universal current flow near the metal-insulator transition in an oxide interface

In systems near phase transitions, macroscopic properties often follow algebraic scaling laws, determined by the dimensionality and the underlying symmetries of the system. The emergence of such universal scaling implies that microscopic details are irrelevant. Here, we locally investigate the scaling properties of the metal-insulator transition at the LaAlO 3 /SrTiO 3 interface. We show that, by changing the dimensionality and the symmetries of the electronic system, coupling between structural and electronic properties prevents the universal behavior near the transition. By imaging the current flow in the system, we reveal that structural domain boundaries modify the filamentary flow close to the transition point, preventing a fractal with the expected universal dimension from forming.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Room-temperature multiferroicity in sliding van der Waals semiconductors with sub-0.3 V switching

The search for van der Waals (vdW) multiferroic materials has been challenging but also holds great potential for the next-generation multifunctional nanoelectronics. The group-IV monochalcogenide, with an anisotropic puckered structure and an intrinsic in-plane polarization at room temperature, manifests itself as a promising candidate with coupled ferroelectric and ferroelastic order as the basis for multiferroic behavior. Unlike the intrinsic centrosymmetric AB stacking, we demonstrate a multiferroic phase of tin selenide (SnSe), where the inversion symmetry breaking is maintained in AA-stacked multilayers over a wide range of thicknesses. We observe that an interlayer-sliding-induced out-of-plane (OOP) ferroelectric polarization couples with the in-plane (IP) one, making it possible to control out-of-plane polarization via in-plane electric field and vice versa. Notably, thickness scaling yields a sub-0.3 V ferroelectric switching, which promises future low-power-consumption applications. Furthermore, coexisting armchair- and zigzag-like structural domains are imaged under electron microscopy, providing experimental evidence for the degenerate ferroelastic ground states theoretically predicted. Non-centrosymmetric SnSe, as the first layered multiferroic at room temperature, provides a novel platform not only to explore the interactions between elementary excitations with controlled symmetries, but also to efficiently tune the device performance via external electric and mechanical stress.

Chen, Rui [University of California, Berkeley, CA ↗
DOE OSTI2026

Unconventional magnon-mediated spin torque enabled by ferroelectric domain engineering in multiferroic BiFeO 3

Spin current provides an energy-efficient approach for manipulating magnetization, when its spin polarization aligns with the magnetization direction. However, conventional spin-source materials possess high crystalline symmetry, restricting spin polarization to be orthogonal to both spin and charge current directions. Here, we overcome this limitation by utilizing the concept of magnon-mediated spin-orbit torque through integration of the insulating multiferroic BiFeO 3 with a conventional spin-source material. We observe that spin polarization generated by conventional spin-source material can excite unconventional magnon polarization due to the interplay between cycloidal antiferromagnetic order and the ferroelectric domain structure in BiFeO 3 . This produces an unconventional magnon torque that allows deterministic, field‑free switching of in‑plane magnetization collinear with the current direction, unattainable with conventional spin-source materials. Our results establish multiferroic-based heterostructure as a symmetry‑engineered magnon spin source, paving the way for low-power spintronic devices.

Liang, Yuhan [Tsinghua Univ., Beijing (China); Cor↗
DOE OSTI2022

Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells

Estrogen receptor alpha (ERα) is a ligand-dependent master transcriptional regulator and key driver of breast cancer pathology. Small molecule hormones and competitive antagonists favor unique ERα conformational ensembles that elicit ligand-specific transcriptional programs in breast cancer and other hormone-responsive tissues. By affecting disparate ligand binding domain structural features, unconventional ligand scaffolds can redirect ERα genomic binding patterns to engage novel therapeutic transcriptional programs. To improve our understanding of these ERα structure-transcriptional relationships, we develop a series of chemically unconventional antagonists based on the antiestrogens elacestrant and lasofoxifene. High-resolution x-ray co-crystal structures show that these molecules affect both classical and unique structural motifs within the ERα ligand binding pocket. They show moderately reduced antagonistic potencies on ERα genomic activities but are effective anti-proliferative agents in luminal breast cancer cells. Interestingly, they favor a 4-hydroxytamoxifen-like accumulation of ERα in breast cancer cells but lack uterotrophic activities in an endometrial cell line. Importantly, RNA sequencing shows that the lead molecules engage transcriptional pathways similar to the selective estrogen receptor degrader fulvestrant. This advance shows that fulvestrant-like genomic activities can be achieved without affecting ERα accumulation in breast cancer cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Ferromagnetic glass-coated microwires with good heating properties for magnetic hyperthermia

The heating properties of Fe 71.7 Si 11 B 13.4 Nb 3 Ni 0.9 amorphous glass-coated microwires are explored for prospective applications in magnetic hyperthermia. We show that a single 5 mm long wire is able to produce a sufficient amount of heat, with the specific loss power (SLP) reaching a value as high as 521 W/g for an AC field of 700 Oe and a frequency of 310 kHz. The large SLP is attributed to the rectangular hysteresis loop resulting from a peculiar domain structure of the microwire. For an array of parallel microwires, we have observed an SLP improvement by one order of magnitude; 950 W/g for an AC field of 700 Oe. The magnetostatic interaction strength essential in the array of wires can be manipulated by varying the distance between the wires, showing a decreasing trend in SLP with increasing wire separation. The largest SLP is obtained when the wires are aligned along the direction of the AC field. The origin of the large SLP and relevant heating mechanisms are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-monotonic magnetic anisotropy behavior as a function of adsorbate coverage in Fe ultrathin films near the spin reorientation transition

Carbon monoxide (CO) adsorption on ultrathin fcc Fe films is known to result in the rotation of magnetization from out-of-plane to in-plane. By imaging in real time the magnetic domain structure of perpendicularly magnetized Fe/(2 ML)Ni/Cu(100) films during exposure to CO, we demonstrate that the effect of adsorption on the magnetic properties occurs in two distinct stages. Initially, when CO bonds preferentially on bridge sites, perpendicular magnetic anisotropy is enhanced. Later, when on-top adsorption dominates, magnetization rotates towards in-plane in agreement with previous studies. This CO-induced spin reorientation transition (SRT) is not reversible by annealing, as CO desorption would require high temperature cycles which yield permanent structural changes in the metal films. This study demonstrates the existence of a novel non-monotonic behavior of the magnetic anisotropy as a function of adsorbate coverage. The influence of CO on ultrathin film magnetism in real time near critical points, where the anisotropy balance is extremely sensitive to small variations, reveals the previously elusive complexity of this adsorbate induced SRT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗